ChemSpider 2D Image | (1S,2S)-2-[(4-Hydroxybenzoyl)amino]cyclopentyl 3,5-dihydroxy-4-[2-hydroxy-6-(methoxycarbonyl)phenoxy]benzoate | C27H25NO10

(1S,2S)-2-[(4-Hydroxybenzoyl)amino]cyclopentyl 3,5-dihydroxy-4-[2-hydroxy-6-(methoxycarbonyl)phenoxy]benzoate

  • Molecular FormulaC27H25NO10
  • Average mass523.488 Da
  • Monoisotopic mass523.147827 Da
  • ChemSpider ID4485177

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,2S)-2-[(4-Hydroxybenzoyl)amino]cyclopentyl 3,5-dihydroxy-4-[2-hydroxy-6-(methoxycarbonyl)phenoxy]benzoate [ACD/IUPAC Name]
(1S,2S)-2-[(4-Hydroxybenzoyl)amino]cyclopentyl-3,5-dihydroxy-4-[2-hydroxy-6-(methoxycarbonyl)phenoxy]benzoat [German] [ACD/IUPAC Name]
3,5-Dihydroxy-4-[2-hydroxy-6-(méthoxycarbonyl)phénoxy]benzoate de (1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-dihydroxy-4-[2-hydroxy-6-(methoxycarbonyl)phenoxy]-, (1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl ester [ACD/Index Name]
Balanol Benzophenone Ester Analog (+)8

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 773.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.6±3.0 kJ/mol
Flash Point: 421.8±32.9 °C
Index of Refraction: 1.695
Molar Refractivity: 131.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.30
ACD/KOC (pH 5.5): 1241.67
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 64.85
ACD/KOC (pH 7.4): 542.99
Polar Surface Area: 172 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 86.6±5.0 dyne/cm
Molar Volume: 341.0±5.0 cm3

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